2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole

• ChemBase ID: 665589
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)Cn1nnc(c1)c1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H19N7S/c1-4-16-21-22-17(26-16)11-24-10-14(20-23-24)18-13(3)8-12(2)9-15(18)25-7-5-6-19-25/h5-10H,4,11H2,1-3H3
• InChIKey: HLKDTXRORFQJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-({4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole
• Synonyms: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5621905
• LogD (pH = 7.4): 3.5622525
• Log P: 3.5622532
• Molar Refractivity: 114.8651 cm^3
• Polarizability: 39.685993 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5